GENERAL INFO

Title: 000162125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 2 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1837.99747838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1531 1.3616 -3.1714 6.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1262 -139.3571 -135.9876 -1.0532 3.9938 0.9420

JOB |

Energies

Energy Value Units
SCF Done: -1837.99748856 Eh
Zero-point correction 0.276717 Eh
Thermal correction to Energy 0.299494 Eh
Thermal correction to Enthalpy 0.300438 Eh
Thermal correction to Gibbs Free Energy 0.218471 Eh
Sum of electronic and zero-point Energies -1837.720772 Eh
Sum of electronic and thermal Energies -1837.697995 Eh
Sum of electronic and thermal Enthalpies -1837.697050 Eh
Sum of electronic and thermal Free Energies -1837.779017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2140 -2.7759 1.8908 6.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8884 -138.6932 -135.1316 1.0463 -2.1806 -1.6746

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